Wannier localisation in external electric field

[Rajorshi Chattopadhyay]

Hello all,

I am trying to do Wannier localisation of liquid water at ambient conditions in a constant external electric field in order to calculate molecular polarizabilities. Accordingly, I extract a few snapshots from the production simulation and do Wannier localisation of these configurations using REFTRAJ. I find that there are two ways of applying electric fields in cp2k, &EXTERNAL_POTENTIAL and &EFIELD. Which of these two can be used here ?

Since, by using REFTRAJ, I am doing static calculations, I thought that  &EXTERNAL_POTENTIAL should be used in my case. Accordingly, I have added the following part in my input script : 

&EXTERNAL_POTENTIAL

     FUNCTION A*X+B*Y+C*Z

     PARAMETERS A B C

     UNITS au_pot au_pot au_pot

     VALUES 0 0 0.001

  &END EXTERNAL_POTENTIAL

Does this apply a constant electric field of magnitude 0.001 au_units in the z direction ?

I could not find any tutorial where the application of  &EXTERNAL_POTENTIAL has been shown. I thank you in advance for your help and suggestions. 

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With Regards,

Rajorshi Chattopadhyay,

PhD Researcher in Mineralogy/Crystallography,

Institut für Geologie und Mineralogie,

Universität zu Köln, Germany

[Giuseppe Cassone]

Hi Rajorshi,

since you're dealing with a periodic system, I suggest you use the &PERIODIC_EFIELD

keyword instead of those you indicated.

Best wishes,

Giuseppe Cassone

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[cp2k]

Hello Rajorshi,

Could you find an answer to your question? If yes, would you please share it here?

Thank you!